6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid

C18H14N2O8S2 — CID 20689905

IUPAC6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(C)cc4o3)oc2c1
InChIInChI=1S/C18H14N2O8S2/c1-9-5-11-17(13(7-9)29(21,22)23)19-15(27-11)3-4-16-20-18-12(28-16)6-10(2)8-14(18)30(24,25)26/h3-8H,1-2H3,(H,21,22,23)(H,24,25,26)/b4-3+
InChIKeyAWBUBYQNAMLALI-ONEGZZNKSA-N
MW450.45 g/mol
LogP3.25
Rot. Bonds4

About 6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid

6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid (PubChem CID 20689905) has the molecular formula C18H14N2O8S2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid.

Molecular Properties

Compound Name6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
PubChem CID20689905
Molecular FormulaC18H14N2O8S2
Molecular Weight450.45 g/mol
Exact Mass450.02
IUPAC Name6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(C)cc4o3)oc2c1
InChIInChI=1S/C18H14N2O8S2/c1-9-5-11-17(13(7-9)29(21,22)23)19-15(27-11)3-4-16-20-18-12(28-16)6-10(2)8-14(18)30(24,25)26/h3-8H,1-2H3,(H,21,22,23)(H,24,25,26)/b4-3+
InChIKeyAWBUBYQNAMLALI-ONEGZZNKSA-N
XLogP3.25
TPSA160.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?
The IUPAC name of 6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid (CID 20689905) is 6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid.
What is the SMILES notation for 6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?
The canonical SMILES for 6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid is Cc1cc(S(=O)(=O)O)c2nc(/C=C/c3nc4c(S(=O)(=O)O)cc(C)cc4o3)oc2c1.
What is the InChIKey of 6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?
The InChIKey is AWBUBYQNAMLALI-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H14N2O8S2/c1-9-5-11-17(13(7-9)29(21,22)23)19-15(27-11)3-4-16-20-18-12(28-16)6-10(2)8-14(18)30(24,25)26/h3-8H,1-2H3,(H,21,22,23)(H,24,25,26)/b4-3+.
What are the key properties of 6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid?
6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid has a molecular weight of 450.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(E)-2-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-4-sulfonic acid is sourced from PubChem (CID 20689905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).